MMsINC Database Search


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MMsINC code: MMs00133912

Type: Ionized
Formula: C₁₃H₉FNO₂-

SMILES:

Fc1cc2c(nc3c(CCC3)c2C(=O)[O-])cc1

InChI:

InChI=1/C13H10FNO2/c14-7-4-5-11-9(6-7)12(13(16)17)8-2-1-3-10(8)15-11/h4-6H,1-3H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.297 kcal/mol

Physical Properties
Molecular Weight: 230.218 g/mol	logS: -3.07184	SlogP: 1.22604	Reactive groups: 0

Topological Properties
Globularity: 0.0376848	Sterimol/B1: 2.73867	Sterimol/B2: 2.89055	Sterimol/B3: 3.19248
Sterimol/B4: 6.17222	Sterimol/L: 12.2029

Surface and Volume Properties
Accessible surface: 402.493	Positive charged surface: 205.853	Negative charged surface: 191.104	Volume: 201
Hydrophobic surface: 308.045	Hydrophilic surface: 94.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00133911
ASINEX-ZINC00421759